CID 161187460

C59H78BBr4N10O9 — CID 161187460

IUPAC—
SMILESC.C1CCOC1.C1CCOC1.CC(C)O.CN(C)c1ccc(-c2ncc3cc(Br)ccc3n2)cc1.CN(C)c1ccc(C=O)cc1.N.NC(=O)c1cc(Br)ccc1N.NCc1cc(Br)ccc1N.O.O=c1[nH]c2ccc(Br)cc2c(=O)o1.[B]
InChIInChI=1S/C16H14BrN3.C9H11NO.C8H4BrNO3.C7H7BrN2O.C7H9BrN2.2C4H8O.C3H8O.CH4.B.H3N.H2O/c1-20(2)14-6-3-11(4-7-14)16-18-10-12-9-13(17)5-8-15(12)19-16;1-10(2)9-5-3-8(7-11)4-6-9;9-4-1-2-6-5(3-4)7(11)13-8(12)10-6;8-4-1-2-6(9)5(3-4)7(10)11;8-6-1-2-7(10)5(3-6)4-9;2*1-2-4-5-3-1;1-3(2)4;;;;/h3-10H,1-2H3;3-7H,1-2H3;1-3H,(H,10,12);1-3H,9H2,(H2,10,11);1-3H,4,9-10H2;2*1-4H2;3-4H,1-2H3;1H4;;1H3;1H2
InChIKeyKBLXDNRTLWNXBY-UHFFFAOYSA-N
MW1401.76 g/mol
LogP11.13
Rot. Bonds6

About CID 161187460

CID 161187460 (PubChem CID 161187460) has the molecular formula C59H78BBr4N10O9 and a molecular weight of 1401.76 g/mol.

Molecular Properties

Compound NameCID 161187460
PubChem CID161187460
Molecular FormulaC59H78BBr4N10O9
Molecular Weight1401.76 g/mol
Exact Mass1397.28
IUPAC Name—
SMILESC.C1CCOC1.C1CCOC1.CC(C)O.CN(C)c1ccc(-c2ncc3cc(Br)ccc3n2)cc1.CN(C)c1ccc(C=O)cc1.N.NC(=O)c1cc(Br)ccc1N.NCc1cc(Br)ccc1N.O.O=c1[nH]c2ccc(Br)cc2c(=O)o1.[B]
InChIInChI=1S/C16H14BrN3.C9H11NO.C8H4BrNO3.C7H7BrN2O.C7H9BrN2.2C4H8O.C3H8O.CH4.B.H3N.H2O/c1-20(2)14-6-3-11(4-7-14)16-18-10-12-9-13(17)5-8-15(12)19-16;1-10(2)9-5-3-8(7-11)4-6-9;9-4-1-2-6-5(3-4)7(11)13-8(12)10-6;8-4-1-2-6(9)5(3-4)7(10)11;8-6-1-2-7(10)5(3-6)4-9;2*1-2-4-5-3-1;1-3(2)4;;;;/h3-10H,1-2H3;3-7H,1-2H3;1-3H,(H,10,12);1-3H,9H2,(H2,10,11);1-3H,4,9-10H2;2*1-4H2;3-4H,1-2H3;1H4;;1H3;1H2
InChIKeyKBLXDNRTLWNXBY-UHFFFAOYSA-N
XLogP11.13
TPSA338.74 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds6
Heavy Atoms83
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001401.76
LogP ≤ 511.13
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 161187460?
The IUPAC name of CID 161187460 (CID 161187460) is not available.
What is the SMILES notation for CID 161187460?
The canonical SMILES for CID 161187460 is C.C1CCOC1.C1CCOC1.CC(C)O.CN(C)c1ccc(-c2ncc3cc(Br)ccc3n2)cc1.CN(C)c1ccc(C=O)cc1.N.NC(=O)c1cc(Br)ccc1N.NCc1cc(Br)ccc1N.O.O=c1[nH]c2ccc(Br)cc2c(=O)o1.[B].
What is the InChIKey of CID 161187460?
The InChIKey is KBLXDNRTLWNXBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN3.C9H11NO.C8H4BrNO3.C7H7BrN2O.C7H9BrN2.2C4H8O.C3H8O.CH4.B.H3N.H2O/c1-20(2)14-6-3-11(4-7-14)16-18-10-12-9-13(17)5-8-15(12)19-16;1-10(2)9-5-3-8(7-11)4-6-9;9-4-1-2-6-5(3-4)7(11)13-8(12)10-6;8-4-1-2-6(9)5(3-4)7(10)11;8-6-1-2-7(10)5(3-6)4-9;2*1-2-4-5-3-1;1-3(2)4;;;;/h3-10H,1-2H3;3-7H,1-2H3;1-3H,(H,10,12);1-3H,9H2,(H2,10,11);1-3H,4,9-10H2;2*1-4H2;3-4H,1-2H3;1H4;;1H3;1H2.
What are the key properties of CID 161187460?
CID 161187460 has a molecular weight of 1401.76 g/mol, XLogP of 11.13, 6 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161187460 is sourced from PubChem (CID 161187460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).